NPASS drugs

Drug Information

Drug ID:	NPD5977
Drug Name:	Donepezil Hydrochloride
Molecular Formula:	C24H29NO3.ClH
Canonical SMILES:	COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1.Cl
Standard InCHI:	InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H
Standard InCHIKey:	XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5977

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	205
0.1-0.2	1163
0.2-0.3	2644
0.3-0.4	7850
0.4-0.5	4560
0.5-0.6	6279
0.6-0.7	7495
0.7-0.8	663
0.8-0.85	26
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8797	NPC153631
High Similarity	0.8645	NPC119669
High Similarity	0.8537	NPC67978
High Similarity	0.8537	NPC303581
High Similarity	0.8528	NPC86469
Intermediate Similarity	0.8434	NPC308267
Intermediate Similarity	0.8377	NPC469978
Intermediate Similarity	0.828	NPC470088
Intermediate Similarity	0.8272	NPC135006
Intermediate Similarity	0.8239	NPC58661

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Drug Structure

NPD5977 OpenBabel08211708292D 29 31 0 0 1 0 0 0 0 0999 V2000 1.0000 -4.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4128 -6.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5468 -5.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2788 -5.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5468 -4.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2788 -4.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6808 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5468 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6808 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4128 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4128 -4.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -1.8849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5000 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5468 -2.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -1.6194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.21
ALogP	-0.9626
MLogP	3.66
XLogP	4.804
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	38.77
RO5 Violation	0